Basic information
- CAS
109232-36-2- Standard SMILES
Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(C(O)c3cc4c(cc3[N+](=O)[O-])OCO4)ccc2N(CC(=O)O)CC(=O)O)c1- InChIKey
SQBFKIHOMAMLEJ-UHFFFAOYSA-N- Molecular formula
- C31H31N3O15
- Average molar mass
- 685.6 g/mol
- Monoisotopic mass
- 685.17551729
Overview
photosensitive Ca++ chelator; structure given in first source
Names & identifiers
- Preferred name
- Nitr 5
- IUPAC
- 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[hydroxy-(6-nitro-1,3-benzodioxol-5-yl)methyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid
- English name
- nitr 5
- Molecular formula
- C31H31N3O15
- Molecular weight
- 685.58894
Names & synonyms
Nitr-5nitr 5109232-36-2Glycine, N-(2-(2-(2-(bis(carboxymethyl)amino)-5-(hydroxy(6-nitro-1,3-benzodioxol-5-yl)methyl)phenoxy)ethoxy)-4-methylphenyl)-N-(carboxymethyl)-RefChem:166035DTXSID609110472,2'-{[2-(2-{2-[Bis(carboxymethyl)amino]-5-[hydroxy(6-nitro-2H-1,3-benzodioxol-5-yl)methyl]phenoxy}ethoxy)-4-methylphenyl]azanediyl}diacetic acid
Database identifiers
- CAS
109232-36-2- PubChem CID
- 4503
- DTXSID
DTXSID60911047- Nikkaji
- J665.715J
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 259 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 17
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,140
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationChemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS.
Applications
DescriptionNITR-5 is a photosensitive calcium chelator.
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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